4735 -OEChem-04262417563D 49 50 0 0 0 0 0 0 0999 V2000 -3.6640 1.6313 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 1.6417 -0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5761 -2.5251 -0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1993 -1.3605 1.3072 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1446 -1.2890 1.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5360 -2.4390 -0.6569 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 1.0239 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 1.6515 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 1.6400 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 1.0158 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 1.0519 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 0.8631 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 0.8679 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 1.0920 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 -0.1033 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 -0.1459 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 1.0535 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0948 -0.6972 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0927 -0.7038 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8409 0.3118 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 -0.8891 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1981 -0.9260 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 0.2675 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2947 -1.5104 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2910 -1.5225 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 1.1670 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -0.0571 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 1.5455 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 2.7308 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 2.7267 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 1.4893 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 -0.0592 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 1.1646 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 -0.0329 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 1.2492 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4973 1.8769 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -0.2599 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 -0.3374 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 1.8090 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5181 0.5165 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 -1.6322 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3506 -1.6922 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 0.4532 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4197 -3.0806 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9803 -2.7613 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0307 -1.9406 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0890 -0.6835 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9196 -1.9558 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4185 -2.9056 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 24 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 25 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 24 2 0 0 0 0 5 48 1 0 0 0 0 6 25 2 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 22 2 0 0 0 0 16 38 1 0 0 0 0 17 23 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 4735 > 1 > 1 22 77 33 54 73 2 58 3 10 47 51 68 53 79 19 13 50 4 32 45 16 28 43 15 11 56 57 44 63 60 71 48 17 26 18 23 80 39 42 66 30 7 29 67 21 12 40 46 5 52 36 38 64 6 25 74 69 20 37 72 24 34 35 76 61 14 31 41 62 59 27 75 8 55 70 65 78 9 49 > 36 1 -0.36 10 0.28 11 0.28 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.41 25 0.41 3 -0.85 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.85 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 49 0.4 5 -0.85 6 -0.85 > 10 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 3 3 5 24 cation 3 4 6 25 cation 6 12 14 16 18 20 22 rings 6 13 15 17 19 21 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000127F00000001 > 83.3476 > 50.832 > 10 15 16128660768986387053 10299344 5 18411422821071375853 10533779 47 16056327129353678542 10625338 86 13398636022031123675 11386260 185 15213028176047386246 11409948 41 14924494232366666720 11456790 92 16917350333371318328 11578821 258 10303823064525506115 11607047 74 18115878559283930028 11638347 137 18202003226906968218 11991303 11 15502382274172406147 13627175 4 18187072953970940002 13668630 136 18040994046554085309 14251757 52 10231755583107787204 150020 25 13695873640033528637 15183329 4 17095242518605258920 15461852 350 13479135722909274921 15510794 2 18335696139546577949 155225 1 10592044656792973731 15690457 1 18261109673528698024 15706992 2 12607404433510801900 15716309 27 18343021116650547125 1754908 1 17489867154566922947 1754911 235 11241970373860080866 1768 4 10159704621111333239 1818759 1 18113341916315117235 18335252 114 12396302544038981422 2026 5 18187925045280720579 21130990 3 18341899529376420022 21150785 3 13912328967151362236 23576562 1 12974468707021841423 246663 6 18040718052287856064 24771293 8 11815892353588285449 3178227 256 16845573127968399288 33532 11 18408603660404179910 3383291 50 18408887364917999011 3711267 37 10591769822179230947 406291 66 18333731316551945484 5758199 1 11671785966327823189 5937810 71 11674866772466206295 59682541 35 18060413625925350312 636775 72 10807942557412124411 68570916 9 17131258203062993172 9953998 17 16415480472199229733 9962374 69 18334292111128084276 > 482.83 36.57 2.11 1.16 0.13 0.72 -0.16 27.45 -8.84 -0.09 0.14 0.07 0.09 0 > 1006.659 > 274.9 > 2 5 10 $$$$